Information card for entry 7043851

Structure parameters

• Formula: C27 H41 N O6 P2 W2
• Calculated formula: C27 H41 N O6 P2 W2
• SMILES: [W]1234([P](C5CCCCC5)(C5CCCCC5)[W]5678([P](OC)(OC)OC)(N=O)[cH]9[cH]6[cH]7[cH]8[cH]59)(C#[O])(C#[O])[cH]5[cH]1[cH]4[cH]3[cH]25
• Title of publication: Terminal vs. bridging coordination of CO and NO ligands after decarbonylation of [W2Cp2(μ-PR2)(CO)3(NO)] complexes (R = Ph, Cy). An experimental and computational study
• Authors of publication: Alvarez, M. Angeles; García, M. Esther; García-Vivó, Daniel; Rueda, M. Teresa; Ruiz, Miguel A.; Toyos, Adrián; Vega, M. Fernanda
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.0125 ± 0.0003 Å
• b: 15.8531 ± 0.0005 Å
• c: 18.6734 ± 0.0006 Å
• α: 90°
• β: 93.514 ± 0.003°
• γ: 90°
• Cell volume: 3549.39 ± 0.18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No